USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 276 hydrogens (11 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 18 ACAHN62 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 18 ACAHN61 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 174:sc= 0 (180deg=-0.0404) USER MOD Single : A 15 SER OG : rot 59:sc= -0.018 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 157:sc= -0.0505 (180deg=-0.476) USER MOD Single : A 19 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00962) USER MOD Single : A 20 ASN : amide:sc= -0.958 K(o=-0.96,f=-4.8!) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.262 F(o=-0.86,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.998 -3.940 -9.358 1.00 60.04 N ATOM 2 CA GLY A 1 -27.118 -3.890 -7.911 1.00 13.02 C ATOM 3 C GLY A 1 -25.893 -4.512 -7.237 1.00 54.55 C ATOM 4 O GLY A 1 -26.029 -5.324 -6.323 1.00 12.24 O ATOM 0 H1 GLY A 1 -27.882 -3.606 -9.791 1.00 60.04 H new ATOM 0 H2 GLY A 1 -26.212 -3.331 -9.662 1.00 60.04 H new ATOM 0 H3 GLY A 1 -26.814 -4.919 -9.657 1.00 60.04 H new ATOM 0 HA2 GLY A 1 -27.229 -2.855 -7.587 1.00 13.02 H new ATOM 0 HA3 GLY A 1 -28.018 -4.420 -7.599 1.00 13.02 H new ATOM 8 N ILE A 2 -24.726 -4.108 -7.716 1.00 34.34 N ATOM 9 CA ILE A 2 -23.478 -4.615 -7.171 1.00 31.45 C ATOM 10 C ILE A 2 -23.255 -4.021 -5.779 1.00 14.20 C ATOM 11 O ILE A 2 -23.500 -4.681 -4.771 1.00 41.03 O ATOM 12 CB ILE A 2 -22.324 -4.356 -8.142 1.00 51.24 C ATOM 13 CG1 ILE A 2 -22.449 -5.236 -9.388 1.00 72.20 C ATOM 14 CG2 ILE A 2 -20.973 -4.533 -7.448 1.00 24.34 C ATOM 15 CD1 ILE A 2 -21.335 -4.927 -10.391 1.00 55.14 C ATOM 0 H ILE A 2 -24.618 -3.436 -8.475 1.00 34.34 H new ATOM 0 HA ILE A 2 -23.527 -5.697 -7.052 1.00 31.45 H new ATOM 0 HB ILE A 2 -22.382 -3.319 -8.473 1.00 51.24 H new ATOM 0 HG12 ILE A 2 -22.404 -6.287 -9.102 1.00 72.20 H new ATOM 0 HG13 ILE A 2 -23.420 -5.074 -9.856 1.00 72.20 H new ATOM 0 HG21 ILE A 2 -20.170 -4.343 -8.161 1.00 24.34 H new ATOM 0 HG22 ILE A 2 -20.895 -3.830 -6.618 1.00 24.34 H new ATOM 0 HG23 ILE A 2 -20.889 -5.552 -7.070 1.00 24.34 H new ATOM 0 HD11 ILE A 2 -21.447 -5.566 -11.267 1.00 55.14 H new ATOM 0 HD12 ILE A 2 -21.398 -3.882 -10.694 1.00 55.14 H new ATOM 0 HD13 ILE A 2 -20.366 -5.113 -9.928 1.00 55.14 H new ATOM 27 N GLY A 3 -22.792 -2.779 -5.768 1.00 71.42 N ATOM 28 CA GLY A 3 -22.533 -2.087 -4.516 1.00 63.34 C ATOM 29 C GLY A 3 -21.229 -1.291 -4.590 1.00 34.30 C ATOM 30 O GLY A 3 -20.181 -1.766 -4.153 1.00 42.05 O ATOM 0 H GLY A 3 -22.590 -2.234 -6.606 1.00 71.42 H new ATOM 0 HA2 GLY A 3 -23.361 -1.415 -4.289 1.00 63.34 H new ATOM 0 HA3 GLY A 3 -22.477 -2.809 -3.702 1.00 63.34 H new ATOM 34 N ALA A 4 -21.335 -0.093 -5.145 1.00 74.14 N ATOM 35 CA ALA A 4 -20.177 0.774 -5.280 1.00 50.24 C ATOM 36 C ALA A 4 -19.703 1.206 -3.892 1.00 30.23 C ATOM 37 O ALA A 4 -18.502 1.325 -3.651 1.00 52.13 O ATOM 38 CB ALA A 4 -20.533 1.967 -6.171 1.00 41.13 C ATOM 0 H ALA A 4 -22.205 0.298 -5.507 1.00 74.14 H new ATOM 0 HA ALA A 4 -19.355 0.242 -5.759 1.00 50.24 H new ATOM 0 HB1 ALA A 4 -19.664 2.618 -6.272 1.00 41.13 H new ATOM 0 HB2 ALA A 4 -20.835 1.609 -7.155 1.00 41.13 H new ATOM 0 HB3 ALA A 4 -21.354 2.525 -5.721 1.00 41.13 H new ATOM 44 N PHE A 5 -20.669 1.428 -3.014 1.00 71.45 N ATOM 45 CA PHE A 5 -20.365 1.843 -1.654 1.00 12.20 C ATOM 46 C PHE A 5 -19.328 0.916 -1.017 1.00 53.20 C ATOM 47 O PHE A 5 -18.432 1.376 -0.311 1.00 25.13 O ATOM 48 CB PHE A 5 -21.668 1.756 -0.858 1.00 72.42 C ATOM 49 CG PHE A 5 -22.345 3.108 -0.620 1.00 11.04 C ATOM 50 CD1 PHE A 5 -23.326 3.534 -1.459 1.00 51.11 C ATOM 51 CD2 PHE A 5 -21.963 3.883 0.431 1.00 43.23 C ATOM 52 CE1 PHE A 5 -23.953 4.789 -1.238 1.00 23.10 C ATOM 53 CE2 PHE A 5 -22.590 5.137 0.651 1.00 74.12 C ATOM 54 CZ PHE A 5 -23.572 5.564 -0.188 1.00 14.03 C ATOM 0 H PHE A 5 -21.664 1.329 -3.217 1.00 71.45 H new ATOM 0 HA PHE A 5 -19.957 2.854 -1.656 1.00 12.20 H new ATOM 0 HB2 PHE A 5 -22.362 1.102 -1.387 1.00 72.42 H new ATOM 0 HB3 PHE A 5 -21.462 1.290 0.106 1.00 72.42 H new ATOM 0 HD1 PHE A 5 -23.628 2.918 -2.293 1.00 51.11 H new ATOM 0 HD2 PHE A 5 -21.183 3.544 1.097 1.00 43.23 H new ATOM 0 HE1 PHE A 5 -24.733 5.128 -1.904 1.00 23.10 H new ATOM 0 HE2 PHE A 5 -22.287 5.753 1.485 1.00 74.12 H new ATOM 0 HZ PHE A 5 -24.049 6.518 -0.020 1.00 14.03 H new ATOM 64 N GLY A 6 -19.485 -0.370 -1.288 1.00 43.52 N ATOM 65 CA GLY A 6 -18.574 -1.366 -0.750 1.00 33.03 C ATOM 66 C GLY A 6 -17.178 -1.215 -1.357 1.00 21.41 C ATOM 67 O GLY A 6 -16.175 -1.363 -0.660 1.00 61.12 O ATOM 0 H GLY A 6 -20.230 -0.746 -1.874 1.00 43.52 H new ATOM 0 HA2 GLY A 6 -18.516 -1.264 0.334 1.00 33.03 H new ATOM 0 HA3 GLY A 6 -18.958 -2.365 -0.956 1.00 33.03 H new ATOM 71 N LEU A 7 -17.157 -0.924 -2.648 1.00 13.31 N ATOM 72 CA LEU A 7 -15.900 -0.751 -3.357 1.00 42.12 C ATOM 73 C LEU A 7 -15.169 0.471 -2.799 1.00 32.13 C ATOM 74 O LEU A 7 -13.947 0.572 -2.911 1.00 73.23 O ATOM 75 CB LEU A 7 -16.140 -0.689 -4.867 1.00 0.12 C ATOM 76 CG LEU A 7 -14.948 -1.061 -5.751 1.00 53.23 C ATOM 77 CD1 LEU A 7 -15.271 -2.276 -6.624 1.00 15.21 C ATOM 78 CD2 LEU A 7 -14.489 0.137 -6.585 1.00 32.12 C ATOM 0 H LEU A 7 -17.991 -0.803 -3.223 1.00 13.31 H new ATOM 0 HA LEU A 7 -15.251 -1.612 -3.197 1.00 42.12 H new ATOM 0 HB2 LEU A 7 -16.969 -1.353 -5.111 1.00 0.12 H new ATOM 0 HB3 LEU A 7 -16.456 0.322 -5.124 1.00 0.12 H new ATOM 0 HG LEU A 7 -14.117 -1.341 -5.104 1.00 53.23 H new ATOM 0 HD11 LEU A 7 -14.407 -2.520 -7.243 1.00 15.21 H new ATOM 0 HD12 LEU A 7 -15.513 -3.127 -5.988 1.00 15.21 H new ATOM 0 HD13 LEU A 7 -16.123 -2.048 -7.264 1.00 15.21 H new ATOM 0 HD21 LEU A 7 -13.641 -0.154 -7.204 1.00 32.12 H new ATOM 0 HD22 LEU A 7 -15.307 0.470 -7.224 1.00 32.12 H new ATOM 0 HD23 LEU A 7 -14.192 0.950 -5.922 1.00 32.12 H new ATOM 90 N LEU A 8 -15.945 1.369 -2.211 1.00 44.45 N ATOM 91 CA LEU A 8 -15.386 2.580 -1.636 1.00 35.20 C ATOM 92 C LEU A 8 -14.589 2.222 -0.381 1.00 33.32 C ATOM 93 O LEU A 8 -13.690 2.961 0.019 1.00 72.52 O ATOM 94 CB LEU A 8 -16.487 3.614 -1.391 1.00 53.54 C ATOM 95 CG LEU A 8 -16.630 4.705 -2.455 1.00 52.13 C ATOM 96 CD1 LEU A 8 -18.046 5.287 -2.456 1.00 61.15 C ATOM 97 CD2 LEU A 8 -15.566 5.789 -2.276 1.00 32.15 C ATOM 0 H LEU A 8 -16.957 1.282 -2.120 1.00 44.45 H new ATOM 0 HA LEU A 8 -14.691 3.047 -2.333 1.00 35.20 H new ATOM 0 HB2 LEU A 8 -17.439 3.089 -1.306 1.00 53.54 H new ATOM 0 HB3 LEU A 8 -16.301 4.093 -0.430 1.00 53.54 H new ATOM 0 HG LEU A 8 -16.466 4.252 -3.433 1.00 52.13 H new ATOM 0 HD11 LEU A 8 -18.121 6.060 -3.221 1.00 61.15 H new ATOM 0 HD12 LEU A 8 -18.765 4.495 -2.668 1.00 61.15 H new ATOM 0 HD13 LEU A 8 -18.262 5.721 -1.480 1.00 61.15 H new ATOM 0 HD21 LEU A 8 -15.691 6.552 -3.045 1.00 32.15 H new ATOM 0 HD22 LEU A 8 -15.673 6.245 -1.292 1.00 32.15 H new ATOM 0 HD23 LEU A 8 -14.575 5.344 -2.364 1.00 32.15 H new ATOM 109 N GLY A 9 -14.947 1.090 0.206 1.00 72.31 N ATOM 110 CA GLY A 9 -14.275 0.625 1.408 1.00 73.42 C ATOM 111 C GLY A 9 -13.104 -0.296 1.061 1.00 41.02 C ATOM 112 O GLY A 9 -12.121 -0.360 1.797 1.00 60.32 O ATOM 0 H GLY A 9 -15.694 0.481 -0.128 1.00 72.31 H new ATOM 0 HA2 GLY A 9 -13.913 1.479 1.980 1.00 73.42 H new ATOM 0 HA3 GLY A 9 -14.984 0.094 2.043 1.00 73.42 H new ATOM 116 N PHE A 10 -13.249 -0.986 -0.060 1.00 2.02 N ATOM 117 CA PHE A 10 -12.214 -1.901 -0.514 1.00 61.44 C ATOM 118 C PHE A 10 -11.094 -1.149 -1.235 1.00 11.21 C ATOM 119 O PHE A 10 -9.934 -1.554 -1.181 1.00 4.01 O ATOM 120 CB PHE A 10 -12.875 -2.871 -1.496 1.00 42.24 C ATOM 121 CG PHE A 10 -11.969 -3.298 -2.652 1.00 5.42 C ATOM 122 CD1 PHE A 10 -11.887 -2.529 -3.772 1.00 41.20 C ATOM 123 CD2 PHE A 10 -11.246 -4.447 -2.563 1.00 32.21 C ATOM 124 CE1 PHE A 10 -11.046 -2.926 -4.845 1.00 52.55 C ATOM 125 CE2 PHE A 10 -10.406 -4.842 -3.636 1.00 45.03 C ATOM 126 CZ PHE A 10 -10.324 -4.074 -4.755 1.00 21.14 C ATOM 0 H PHE A 10 -14.066 -0.931 -0.668 1.00 2.02 H new ATOM 0 HA PHE A 10 -11.776 -2.420 0.339 1.00 61.44 H new ATOM 0 HB2 PHE A 10 -13.197 -3.759 -0.953 1.00 42.24 H new ATOM 0 HB3 PHE A 10 -13.772 -2.405 -1.904 1.00 42.24 H new ATOM 0 HD1 PHE A 10 -12.461 -1.617 -3.845 1.00 41.20 H new ATOM 0 HD2 PHE A 10 -11.311 -5.059 -1.675 1.00 32.21 H new ATOM 0 HE1 PHE A 10 -10.980 -2.315 -5.733 1.00 52.55 H new ATOM 0 HE2 PHE A 10 -9.831 -5.753 -3.564 1.00 45.03 H new ATOM 0 HZ PHE A 10 -9.685 -4.376 -5.572 1.00 21.14 H new ATOM 136 N LEU A 11 -11.480 -0.065 -1.892 1.00 45.42 N ATOM 137 CA LEU A 11 -10.523 0.748 -2.624 1.00 60.51 C ATOM 138 C LEU A 11 -9.564 1.412 -1.633 1.00 71.14 C ATOM 139 O LEU A 11 -8.365 1.501 -1.890 1.00 24.43 O ATOM 140 CB LEU A 11 -11.248 1.738 -3.536 1.00 32.13 C ATOM 141 CG LEU A 11 -10.389 2.419 -4.605 1.00 74.21 C ATOM 142 CD1 LEU A 11 -10.615 1.782 -5.977 1.00 63.11 C ATOM 143 CD2 LEU A 11 -10.635 3.929 -4.625 1.00 4.24 C ATOM 0 H LEU A 11 -12.443 0.269 -1.933 1.00 45.42 H new ATOM 0 HA LEU A 11 -9.920 0.126 -3.285 1.00 60.51 H new ATOM 0 HB2 LEU A 11 -12.063 1.213 -4.034 1.00 32.13 H new ATOM 0 HB3 LEU A 11 -11.699 2.511 -2.914 1.00 32.13 H new ATOM 0 HG LEU A 11 -9.340 2.267 -4.349 1.00 74.21 H new ATOM 0 HD11 LEU A 11 -9.993 2.284 -6.718 1.00 63.11 H new ATOM 0 HD12 LEU A 11 -10.349 0.726 -5.936 1.00 63.11 H new ATOM 0 HD13 LEU A 11 -11.664 1.882 -6.256 1.00 63.11 H new ATOM 0 HD21 LEU A 11 -10.013 4.389 -5.393 1.00 4.24 H new ATOM 0 HD22 LEU A 11 -11.685 4.124 -4.844 1.00 4.24 H new ATOM 0 HD23 LEU A 11 -10.383 4.352 -3.652 1.00 4.24 H new ATOM 155 N ALA A 12 -10.130 1.862 -0.522 1.00 25.02 N ATOM 156 CA ALA A 12 -9.340 2.516 0.508 1.00 62.12 C ATOM 157 C ALA A 12 -8.357 1.508 1.107 1.00 61.11 C ATOM 158 O ALA A 12 -7.323 1.893 1.651 1.00 42.12 O ATOM 159 CB ALA A 12 -10.272 3.117 1.561 1.00 1.53 C ATOM 0 H ALA A 12 -11.125 1.787 -0.313 1.00 25.02 H new ATOM 0 HA ALA A 12 -8.757 3.333 0.084 1.00 62.12 H new ATOM 0 HB1 ALA A 12 -9.680 3.607 2.334 1.00 1.53 H new ATOM 0 HB2 ALA A 12 -10.930 3.847 1.090 1.00 1.53 H new ATOM 0 HB3 ALA A 12 -10.871 2.325 2.011 1.00 1.53 H new ATOM 165 N ALA A 13 -8.714 0.238 0.986 1.00 20.01 N ATOM 166 CA ALA A 13 -7.875 -0.828 1.509 1.00 41.24 C ATOM 167 C ALA A 13 -6.621 -0.956 0.643 1.00 52.22 C ATOM 168 O ALA A 13 -5.504 -0.932 1.156 1.00 24.32 O ATOM 169 CB ALA A 13 -8.680 -2.129 1.566 1.00 14.15 C ATOM 0 H ALA A 13 -9.572 -0.077 0.534 1.00 20.01 H new ATOM 0 HA ALA A 13 -7.552 -0.599 2.524 1.00 41.24 H new ATOM 0 HB1 ALA A 13 -8.052 -2.929 1.958 1.00 14.15 H new ATOM 0 HB2 ALA A 13 -9.544 -1.994 2.217 1.00 14.15 H new ATOM 0 HB3 ALA A 13 -9.018 -2.392 0.564 1.00 14.15 H new ATOM 175 N GLY A 14 -6.848 -1.088 -0.656 1.00 33.35 N ATOM 176 CA GLY A 14 -5.749 -1.219 -1.598 1.00 51.15 C ATOM 177 C GLY A 14 -4.873 0.036 -1.598 1.00 64.44 C ATOM 178 O GLY A 14 -3.679 -0.037 -1.882 1.00 10.53 O ATOM 0 H GLY A 14 -7.776 -1.107 -1.078 1.00 33.35 H new ATOM 0 HA2 GLY A 14 -5.145 -2.088 -1.339 1.00 51.15 H new ATOM 0 HA3 GLY A 14 -6.143 -1.392 -2.600 1.00 51.15 H new ATOM 182 N SER A 15 -5.501 1.157 -1.273 1.00 4.41 N ATOM 183 CA SER A 15 -4.793 2.425 -1.232 1.00 53.15 C ATOM 184 C SER A 15 -3.559 2.307 -0.336 1.00 73.14 C ATOM 185 O SER A 15 -2.579 3.025 -0.526 1.00 23.22 O ATOM 186 CB SER A 15 -5.706 3.548 -0.734 1.00 24.51 C ATOM 187 OG SER A 15 -6.980 3.523 -1.371 1.00 31.43 O ATOM 0 H SER A 15 -6.491 1.213 -1.036 1.00 4.41 H new ATOM 0 HA SER A 15 -4.475 2.673 -2.245 1.00 53.15 H new ATOM 0 HB2 SER A 15 -5.838 3.456 0.344 1.00 24.51 H new ATOM 0 HB3 SER A 15 -5.229 4.511 -0.916 1.00 24.51 H new ATOM 0 HG SER A 15 -7.416 2.663 -1.197 1.00 31.43 H new ATOM 193 N LYS A 16 -3.648 1.396 0.621 1.00 63.25 N ATOM 194 CA LYS A 16 -2.550 1.174 1.547 1.00 63.24 C ATOM 195 C LYS A 16 -1.334 0.657 0.776 1.00 14.50 C ATOM 196 O LYS A 16 -0.203 1.048 1.060 1.00 24.22 O ATOM 197 CB LYS A 16 -2.990 0.254 2.689 1.00 34.31 C ATOM 198 CG LYS A 16 -4.111 0.897 3.510 1.00 3.14 C ATOM 199 CD LYS A 16 -3.576 1.447 4.833 1.00 22.41 C ATOM 200 CE LYS A 16 -4.049 0.595 6.012 1.00 53.33 C ATOM 201 NZ LYS A 16 -2.897 0.146 6.824 1.00 50.20 N ATOM 0 H LYS A 16 -4.463 0.803 0.776 1.00 63.25 H new ATOM 0 HA LYS A 16 -2.254 2.111 2.018 1.00 63.24 H new ATOM 0 HB2 LYS A 16 -3.332 -0.698 2.283 1.00 34.31 H new ATOM 0 HB3 LYS A 16 -2.139 0.038 3.335 1.00 34.31 H new ATOM 0 HG2 LYS A 16 -4.570 1.702 2.937 1.00 3.14 H new ATOM 0 HG3 LYS A 16 -4.890 0.161 3.707 1.00 3.14 H new ATOM 0 HD2 LYS A 16 -2.486 1.467 4.808 1.00 22.41 H new ATOM 0 HD3 LYS A 16 -3.911 2.476 4.965 1.00 22.41 H new ATOM 0 HE2 LYS A 16 -4.736 1.171 6.632 1.00 53.33 H new ATOM 0 HE3 LYS A 16 -4.601 -0.270 5.644 1.00 53.33 H new ATOM 0 HZ1 LYS A 16 -3.237 -0.431 7.620 1.00 50.20 H new ATOM 0 HZ2 LYS A 16 -2.256 -0.422 6.233 1.00 50.20 H new ATOM 0 HZ3 LYS A 16 -2.387 0.975 7.191 1.00 50.20 H new ATOM 214 N LYS A 17 -1.608 -0.213 -0.184 1.00 51.33 N ATOM 215 CA LYS A 17 -0.551 -0.786 -0.999 1.00 25.43 C ATOM 216 C LYS A 17 -0.671 -0.259 -2.430 1.00 74.01 C ATOM 217 O LYS A 17 -0.179 0.826 -2.739 1.00 75.55 O ATOM 218 CB LYS A 17 -0.570 -2.313 -0.904 1.00 61.50 C ATOM 219 CG LYS A 17 0.418 -2.809 0.155 1.00 32.32 C ATOM 220 CD LYS A 17 1.862 -2.599 -0.303 1.00 20.44 C ATOM 221 CE LYS A 17 2.814 -3.549 0.430 1.00 53.45 C ATOM 222 NZ LYS A 17 2.588 -4.946 -0.007 1.00 11.43 N ATOM 0 H LYS A 17 -2.548 -0.535 -0.416 1.00 51.33 H new ATOM 0 HA LYS A 17 0.426 -0.477 -0.626 1.00 25.43 H new ATOM 0 HB2 LYS A 17 -1.575 -2.653 -0.656 1.00 61.50 H new ATOM 0 HB3 LYS A 17 -0.317 -2.744 -1.873 1.00 61.50 H new ATOM 0 HG2 LYS A 17 0.249 -2.279 1.092 1.00 32.32 H new ATOM 0 HG3 LYS A 17 0.245 -3.867 0.352 1.00 32.32 H new ATOM 0 HD2 LYS A 17 1.934 -2.764 -1.378 1.00 20.44 H new ATOM 0 HD3 LYS A 17 2.159 -1.567 -0.119 1.00 20.44 H new ATOM 0 HE2 LYS A 17 3.847 -3.262 0.233 1.00 53.45 H new ATOM 0 HE3 LYS A 17 2.661 -3.469 1.506 1.00 53.45 H new ATOM 0 HZ1 LYS A 17 3.444 -5.509 0.172 1.00 11.43 H new ATOM 0 HZ2 LYS A 17 1.790 -5.351 0.523 1.00 11.43 H new ATOM 0 HZ3 LYS A 17 2.371 -4.961 -1.024 1.00 11.43 H new HETATM 235 C1 ACA A 18 -0.608 2.408 -8.093 1.00 64.13 C HETATM 236 O1 ACA A 18 0.142 2.016 -8.986 1.00 31.31 O HETATM 237 C2 ACA A 18 -0.334 1.430 -7.017 1.00 22.12 C HETATM 238 C3 ACA A 18 -1.007 0.091 -7.325 1.00 4.43 C HETATM 239 C4 ACA A 18 -0.192 -1.075 -6.762 1.00 60.21 C HETATM 240 C5 ACA A 18 -0.915 -1.731 -5.584 1.00 73.30 C HETATM 241 C6 ACA A 18 -1.521 -0.675 -4.656 1.00 31.23 C HETATM 242 N6 ACA A 18 -1.329 -1.049 -3.266 1.00 60.41 N HETATM 0 H62 ACA A 18 -1.058 0.293 -4.846 1.00 31.23 H new HETATM 0 H61 ACA A 18 -2.585 -0.566 -4.866 1.00 31.23 H new HETATM 0 H52 ACA A 18 -1.701 -2.388 -5.956 1.00 73.30 H new HETATM 0 H51 ACA A 18 -0.217 -2.354 -5.025 1.00 73.30 H new HETATM 0 H42 ACA A 18 -0.019 -1.814 -7.544 1.00 60.21 H new HETATM 0 H41 ACA A 18 0.786 -0.718 -6.440 1.00 60.21 H new HETATM 0 H32 ACA A 18 -2.010 0.078 -6.899 1.00 4.43 H new HETATM 0 H31 ACA A 18 -1.117 -0.025 -8.403 1.00 4.43 H new HETATM 0 H22 ACA A 18 0.742 1.287 -6.912 1.00 22.12 H new HETATM 0 H21 ACA A 18 -0.698 1.816 -6.065 1.00 22.12 H new ATOM 254 N LYS A 19 -1.906 2.626 -8.246 1.00 44.43 N ATOM 255 CA LYS A 19 -2.555 2.409 -9.528 1.00 51.14 C ATOM 256 C LYS A 19 -2.394 3.658 -10.395 1.00 13.41 C ATOM 257 O LYS A 19 -2.099 3.559 -11.585 1.00 23.21 O ATOM 258 CB LYS A 19 -4.012 1.985 -9.326 1.00 64.41 C ATOM 259 CG LYS A 19 -4.155 0.463 -9.394 1.00 1.24 C ATOM 260 CD LYS A 19 -5.597 0.035 -9.120 1.00 51.05 C ATOM 261 CE LYS A 19 -5.755 -0.476 -7.686 1.00 3.41 C ATOM 262 NZ LYS A 19 -6.175 0.623 -6.788 1.00 74.21 N ATOM 0 HA LYS A 19 -2.078 1.587 -10.061 1.00 51.14 H new ATOM 0 HB2 LYS A 19 -4.369 2.344 -8.361 1.00 64.41 H new ATOM 0 HB3 LYS A 19 -4.638 2.447 -10.089 1.00 64.41 H new ATOM 0 HG2 LYS A 19 -3.848 0.109 -10.378 1.00 1.24 H new ATOM 0 HG3 LYS A 19 -3.490 -0.001 -8.666 1.00 1.24 H new ATOM 0 HD2 LYS A 19 -6.268 0.878 -9.285 1.00 51.05 H new ATOM 0 HD3 LYS A 19 -5.888 -0.746 -9.822 1.00 51.05 H new ATOM 0 HE2 LYS A 19 -6.493 -1.278 -7.659 1.00 3.41 H new ATOM 0 HE3 LYS A 19 -4.812 -0.898 -7.338 1.00 3.41 H new ATOM 0 HZ1 LYS A 19 -6.343 0.246 -5.833 1.00 74.21 H new ATOM 0 HZ2 LYS A 19 -5.427 1.344 -6.749 1.00 74.21 H new ATOM 0 HZ3 LYS A 19 -7.051 1.052 -7.150 1.00 74.21 H new ATOM 275 N ASN A 20 -2.593 4.806 -9.765 1.00 55.53 N ATOM 276 CA ASN A 20 -2.473 6.074 -10.464 1.00 13.31 C ATOM 277 C ASN A 20 -1.558 7.007 -9.668 1.00 73.31 C ATOM 278 O ASN A 20 -1.091 6.650 -8.587 1.00 73.32 O ATOM 279 CB ASN A 20 -3.835 6.757 -10.607 1.00 20.24 C ATOM 280 CG ASN A 20 -4.859 6.142 -9.650 1.00 43.23 C ATOM 281 OD1 ASN A 20 -4.671 6.093 -8.446 1.00 12.42 O ATOM 282 ND2 ASN A 20 -5.949 5.674 -10.252 1.00 5.53 N ATOM 0 H ASN A 20 -2.837 4.885 -8.778 1.00 55.53 H new ATOM 0 HA ASN A 20 -2.064 5.874 -11.454 1.00 13.31 H new ATOM 0 HB2 ASN A 20 -3.735 7.823 -10.402 1.00 20.24 H new ATOM 0 HB3 ASN A 20 -4.188 6.661 -11.634 1.00 20.24 H new ATOM 0 HD21 ASN A 20 -6.691 5.242 -9.701 1.00 5.53 H new ATOM 0 HD22 ASN A 20 -6.043 5.747 -11.265 1.00 5.53 H new ATOM 289 N GLU A 21 -1.329 8.183 -10.232 1.00 14.30 N ATOM 290 CA GLU A 21 -0.478 9.170 -9.588 1.00 75.35 C ATOM 291 C GLU A 21 -1.035 9.530 -8.208 1.00 33.31 C ATOM 292 O GLU A 21 -0.278 9.674 -7.249 1.00 71.35 O ATOM 293 CB GLU A 21 -0.327 10.417 -10.460 1.00 34.11 C ATOM 294 CG GLU A 21 0.003 10.038 -11.905 1.00 34.04 C ATOM 295 CD GLU A 21 0.705 11.190 -12.627 1.00 34.24 C ATOM 296 OE1 GLU A 21 1.292 12.066 -11.973 1.00 53.41 O ATOM 297 OE2 GLU A 21 0.628 11.156 -13.914 1.00 54.21 O ATOM 0 H GLU A 21 -1.718 8.475 -11.128 1.00 14.30 H new ATOM 0 HA GLU A 21 0.514 8.737 -9.457 1.00 75.35 H new ATOM 0 HB2 GLU A 21 -1.249 10.997 -10.434 1.00 34.11 H new ATOM 0 HB3 GLU A 21 0.461 11.053 -10.058 1.00 34.11 H new ATOM 0 HG2 GLU A 21 0.641 9.154 -11.916 1.00 34.04 H new ATOM 0 HG3 GLU A 21 -0.913 9.777 -12.435 1.00 34.04 H new ATOM 305 N GLN A 22 -2.351 9.665 -8.152 1.00 41.11 N ATOM 306 CA GLN A 22 -3.017 10.006 -6.907 1.00 73.04 C ATOM 307 C GLN A 22 -2.600 9.035 -5.800 1.00 35.11 C ATOM 308 O GLN A 22 -2.129 9.457 -4.745 1.00 23.51 O ATOM 309 CB GLN A 22 -4.537 10.017 -7.083 1.00 74.45 C ATOM 310 CG GLN A 22 -5.204 10.907 -6.032 1.00 20.33 C ATOM 311 CD GLN A 22 -6.705 11.033 -6.294 1.00 54.54 C ATOM 312 OE1 GLN A 22 -7.196 10.784 -7.383 1.00 34.02 O ATOM 313 NE2 GLN A 22 -7.407 11.433 -5.237 1.00 72.24 N ATOM 0 H GLN A 22 -2.975 9.544 -8.950 1.00 41.11 H new ATOM 0 HA GLN A 22 -2.711 11.011 -6.617 1.00 73.04 H new ATOM 0 HB2 GLN A 22 -4.789 10.376 -8.081 1.00 74.45 H new ATOM 0 HB3 GLN A 22 -4.923 9.001 -7.003 1.00 74.45 H new ATOM 0 HG2 GLN A 22 -5.038 10.490 -5.039 1.00 20.33 H new ATOM 0 HG3 GLN A 22 -4.745 11.896 -6.043 1.00 20.33 H new ATOM 0 HE21 GLN A 22 -6.934 11.625 -4.354 1.00 72.24 H new ATOM 0 HE22 GLN A 22 -8.418 11.548 -5.310 1.00 72.24 H new ATOM 322 N GLU A 23 -2.790 7.754 -6.078 1.00 61.13 N ATOM 323 CA GLU A 23 -2.439 6.720 -5.119 1.00 71.11 C ATOM 324 C GLU A 23 -0.970 6.847 -4.714 1.00 13.34 C ATOM 325 O GLU A 23 -0.612 6.578 -3.569 1.00 63.11 O ATOM 326 CB GLU A 23 -2.735 5.328 -5.681 1.00 64.01 C ATOM 327 CG GLU A 23 -4.209 4.962 -5.494 1.00 0.13 C ATOM 328 CD GLU A 23 -4.367 3.478 -5.158 1.00 22.10 C ATOM 329 OE1 GLU A 23 -5.254 3.112 -4.373 1.00 72.03 O ATOM 330 OE2 GLU A 23 -3.528 2.693 -5.745 1.00 31.33 O ATOM 0 H GLU A 23 -3.183 7.408 -6.954 1.00 61.13 H new ATOM 0 HA GLU A 23 -3.053 6.855 -4.229 1.00 71.11 H new ATOM 0 HB2 GLU A 23 -2.481 5.298 -6.741 1.00 64.01 H new ATOM 0 HB3 GLU A 23 -2.107 4.590 -5.182 1.00 64.01 H new ATOM 0 HG2 GLU A 23 -4.639 5.567 -4.696 1.00 0.13 H new ATOM 0 HG3 GLU A 23 -4.763 5.194 -6.404 1.00 0.13 H new ATOM 338 N LEU A 24 -0.158 7.259 -5.677 1.00 21.45 N ATOM 339 CA LEU A 24 1.265 7.426 -5.435 1.00 12.15 C ATOM 340 C LEU A 24 1.480 8.585 -4.459 1.00 64.33 C ATOM 341 O LEU A 24 2.319 8.499 -3.565 1.00 32.53 O ATOM 342 CB LEU A 24 2.018 7.588 -6.757 1.00 44.23 C ATOM 343 CG LEU A 24 2.415 6.292 -7.467 1.00 73.44 C ATOM 344 CD1 LEU A 24 1.398 5.182 -7.189 1.00 20.22 C ATOM 345 CD2 LEU A 24 2.612 6.525 -8.966 1.00 0.21 C ATOM 0 H LEU A 24 -0.458 7.482 -6.626 1.00 21.45 H new ATOM 0 HA LEU A 24 1.679 6.533 -4.966 1.00 12.15 H new ATOM 0 HB2 LEU A 24 1.399 8.175 -7.435 1.00 44.23 H new ATOM 0 HB3 LEU A 24 2.922 8.167 -6.569 1.00 44.23 H new ATOM 0 HG LEU A 24 3.373 5.962 -7.064 1.00 73.44 H new ATOM 0 HD11 LEU A 24 1.703 4.272 -7.705 1.00 20.22 H new ATOM 0 HD12 LEU A 24 1.350 4.993 -6.117 1.00 20.22 H new ATOM 0 HD13 LEU A 24 0.416 5.490 -7.547 1.00 20.22 H new ATOM 0 HD21 LEU A 24 2.894 5.588 -9.446 1.00 0.21 H new ATOM 0 HD22 LEU A 24 1.683 6.891 -9.402 1.00 0.21 H new ATOM 0 HD23 LEU A 24 3.400 7.262 -9.119 1.00 0.21 H new ATOM 357 N LEU A 25 0.708 9.641 -4.665 1.00 41.25 N ATOM 358 CA LEU A 25 0.803 10.815 -3.815 1.00 12.12 C ATOM 359 C LEU A 25 0.535 10.412 -2.364 1.00 65.24 C ATOM 360 O LEU A 25 1.045 11.039 -1.437 1.00 75.13 O ATOM 361 CB LEU A 25 -0.120 11.923 -4.326 1.00 72.34 C ATOM 362 CG LEU A 25 0.563 13.226 -4.743 1.00 2.22 C ATOM 363 CD1 LEU A 25 -0.437 14.186 -5.391 1.00 32.15 C ATOM 364 CD2 LEU A 25 1.289 13.868 -3.560 1.00 74.01 C ATOM 0 H LEU A 25 0.013 9.708 -5.409 1.00 41.25 H new ATOM 0 HA LEU A 25 1.810 11.230 -3.850 1.00 12.12 H new ATOM 0 HB2 LEU A 25 -0.678 11.539 -5.180 1.00 72.34 H new ATOM 0 HB3 LEU A 25 -0.847 12.151 -3.547 1.00 72.34 H new ATOM 0 HG LEU A 25 1.317 12.991 -5.494 1.00 2.22 H new ATOM 0 HD11 LEU A 25 0.074 15.105 -5.678 1.00 32.15 H new ATOM 0 HD12 LEU A 25 -0.869 13.719 -6.276 1.00 32.15 H new ATOM 0 HD13 LEU A 25 -1.230 14.419 -4.681 1.00 32.15 H new ATOM 0 HD21 LEU A 25 1.766 14.793 -3.884 1.00 74.01 H new ATOM 0 HD22 LEU A 25 0.572 14.087 -2.769 1.00 74.01 H new ATOM 0 HD23 LEU A 25 2.047 13.182 -3.183 1.00 74.01 H new ATOM 376 N GLU A 26 -0.266 9.366 -2.212 1.00 34.03 N ATOM 377 CA GLU A 26 -0.607 8.871 -0.889 1.00 12.40 C ATOM 378 C GLU A 26 0.595 8.165 -0.259 1.00 42.31 C ATOM 379 O GLU A 26 0.883 8.356 0.921 1.00 3.25 O ATOM 380 CB GLU A 26 -1.821 7.942 -0.948 1.00 72.55 C ATOM 381 CG GLU A 26 -3.121 8.743 -1.046 1.00 44.42 C ATOM 382 CD GLU A 26 -4.251 8.051 -0.282 1.00 71.11 C ATOM 383 OE1 GLU A 26 -4.313 8.146 0.953 1.00 55.51 O ATOM 384 OE2 GLU A 26 -5.084 7.396 -1.016 1.00 45.54 O ATOM 0 H GLU A 26 -0.688 8.849 -2.983 1.00 34.03 H new ATOM 0 HA GLU A 26 -0.872 9.722 -0.261 1.00 12.40 H new ATOM 0 HB2 GLU A 26 -1.733 7.278 -1.808 1.00 72.55 H new ATOM 0 HB3 GLU A 26 -1.844 7.312 -0.059 1.00 72.55 H new ATOM 0 HG2 GLU A 26 -2.966 9.745 -0.645 1.00 44.42 H new ATOM 0 HG3 GLU A 26 -3.403 8.859 -2.093 1.00 44.42 H new ATOM 392 N LEU A 27 1.263 7.362 -1.076 1.00 54.14 N ATOM 393 CA LEU A 27 2.427 6.626 -0.614 1.00 63.33 C ATOM 394 C LEU A 27 3.442 7.605 -0.022 1.00 21.24 C ATOM 395 O LEU A 27 4.175 7.262 0.906 1.00 40.32 O ATOM 396 CB LEU A 27 2.993 5.758 -1.739 1.00 42.12 C ATOM 397 CG LEU A 27 3.559 4.400 -1.318 1.00 43.04 C ATOM 398 CD1 LEU A 27 4.828 4.570 -0.481 1.00 4.14 C ATOM 399 CD2 LEU A 27 2.501 3.567 -0.593 1.00 64.14 C ATOM 0 H LEU A 27 1.020 7.206 -2.054 1.00 54.14 H new ATOM 0 HA LEU A 27 2.150 5.935 0.182 1.00 63.33 H new ATOM 0 HB2 LEU A 27 2.205 5.589 -2.473 1.00 42.12 H new ATOM 0 HB3 LEU A 27 3.782 6.318 -2.242 1.00 42.12 H new ATOM 0 HG LEU A 27 3.839 3.853 -2.218 1.00 43.04 H new ATOM 0 HD11 LEU A 27 5.209 3.590 -0.195 1.00 4.14 H new ATOM 0 HD12 LEU A 27 5.582 5.096 -1.066 1.00 4.14 H new ATOM 0 HD13 LEU A 27 4.598 5.145 0.416 1.00 4.14 H new ATOM 0 HD21 LEU A 27 2.929 2.607 -0.305 1.00 64.14 H new ATOM 0 HD22 LEU A 27 2.168 4.098 0.298 1.00 64.14 H new ATOM 0 HD23 LEU A 27 1.651 3.401 -1.256 1.00 64.14 H new ATOM 411 N ASP A 28 3.455 8.806 -0.582 1.00 1.31 N ATOM 412 CA ASP A 28 4.370 9.837 -0.122 1.00 34.21 C ATOM 413 C ASP A 28 4.070 10.160 1.344 1.00 1.45 C ATOM 414 O ASP A 28 4.987 10.315 2.149 1.00 12.43 O ATOM 415 CB ASP A 28 4.203 11.123 -0.933 1.00 11.52 C ATOM 416 CG ASP A 28 5.397 12.079 -0.884 1.00 62.31 C ATOM 417 OD1 ASP A 28 5.851 12.478 0.199 1.00 53.21 O ATOM 418 OD2 ASP A 28 5.872 12.417 -2.034 1.00 53.14 O ATOM 0 H ASP A 28 2.846 9.088 -1.350 1.00 1.31 H new ATOM 0 HA ASP A 28 5.387 9.464 -0.243 1.00 34.21 H new ATOM 0 HB2 ASP A 28 4.013 10.857 -1.973 1.00 11.52 H new ATOM 0 HB3 ASP A 28 3.320 11.650 -0.572 1.00 11.52 H new ATOM 424 N LYS A 29 2.783 10.253 1.644 1.00 34.40 N ATOM 425 CA LYS A 29 2.352 10.555 2.999 1.00 54.34 C ATOM 426 C LYS A 29 2.723 9.392 3.920 1.00 24.31 C ATOM 427 O LYS A 29 3.012 9.594 5.098 1.00 34.43 O ATOM 428 CB LYS A 29 0.863 10.905 3.021 1.00 54.34 C ATOM 429 CG LYS A 29 0.585 12.170 2.205 1.00 53.34 C ATOM 430 CD LYS A 29 0.556 13.407 3.104 1.00 12.21 C ATOM 431 CE LYS A 29 -0.875 13.913 3.296 1.00 62.22 C ATOM 432 NZ LYS A 29 -0.948 14.835 4.451 1.00 14.14 N ATOM 0 H LYS A 29 2.025 10.125 0.973 1.00 34.40 H new ATOM 0 HA LYS A 29 2.870 11.437 3.375 1.00 54.34 H new ATOM 0 HB2 LYS A 29 0.284 10.074 2.618 1.00 54.34 H new ATOM 0 HB3 LYS A 29 0.536 11.052 4.050 1.00 54.34 H new ATOM 0 HG2 LYS A 29 1.352 12.290 1.440 1.00 53.34 H new ATOM 0 HG3 LYS A 29 -0.369 12.070 1.687 1.00 53.34 H new ATOM 0 HD2 LYS A 29 0.993 13.167 4.073 1.00 12.21 H new ATOM 0 HD3 LYS A 29 1.168 14.195 2.664 1.00 12.21 H new ATOM 0 HE2 LYS A 29 -1.210 14.424 2.394 1.00 62.22 H new ATOM 0 HE3 LYS A 29 -1.547 13.070 3.453 1.00 62.22 H new ATOM 0 HZ1 LYS A 29 -1.926 15.169 4.567 1.00 14.14 H new ATOM 0 HZ2 LYS A 29 -0.648 14.336 5.313 1.00 14.14 H new ATOM 0 HZ3 LYS A 29 -0.322 15.649 4.286 1.00 14.14 H new ATOM 445 N TRP A 30 2.703 8.197 3.348 1.00 23.03 N ATOM 446 CA TRP A 30 3.035 6.999 4.102 1.00 33.24 C ATOM 447 C TRP A 30 4.499 7.105 4.536 1.00 63.04 C ATOM 448 O TRP A 30 4.793 7.181 5.729 1.00 40.34 O ATOM 449 CB TRP A 30 2.742 5.739 3.287 1.00 44.05 C ATOM 450 CG TRP A 30 3.093 4.435 4.008 1.00 35.13 C ATOM 451 CD1 TRP A 30 2.302 3.684 4.786 1.00 5.21 C ATOM 452 CD2 TRP A 30 4.367 3.757 3.986 1.00 73.42 C ATOM 453 NE1 TRP A 30 2.970 2.575 5.265 1.00 75.50 N ATOM 454 CE2 TRP A 30 4.266 2.621 4.763 1.00 52.31 C ATOM 455 CE3 TRP A 30 5.565 4.093 3.332 1.00 64.12 C ATOM 456 CZ2 TRP A 30 5.326 1.729 4.959 1.00 4.40 C ATOM 457 CZ3 TRP A 30 6.616 3.191 3.536 1.00 61.34 C ATOM 458 CH2 TRP A 30 6.530 2.043 4.316 1.00 41.42 C ATOM 0 H TRP A 30 2.462 8.032 2.371 1.00 23.03 H new ATOM 0 HA TRP A 30 2.413 6.919 4.993 1.00 33.24 H new ATOM 0 HB2 TRP A 30 1.684 5.725 3.027 1.00 44.05 H new ATOM 0 HB3 TRP A 30 3.299 5.786 2.351 1.00 44.05 H new ATOM 0 HD1 TRP A 30 1.272 3.917 5.010 1.00 5.21 H new ATOM 0 HE1 TRP A 30 2.584 1.854 5.875 1.00 75.50 H new ATOM 0 HE3 TRP A 30 5.667 4.977 2.720 1.00 64.12 H new ATOM 0 HZ2 TRP A 30 5.221 0.846 5.573 1.00 4.40 H new ATOM 0 HZ3 TRP A 30 7.559 3.401 3.054 1.00 61.34 H new ATOM 0 HH2 TRP A 30 7.388 1.396 4.426 1.00 41.42 H new ATOM 469 N ALA A 31 5.378 7.105 3.546 1.00 52.52 N ATOM 470 CA ALA A 31 6.804 7.199 3.810 1.00 11.50 C ATOM 471 C ALA A 31 7.077 8.431 4.674 1.00 10.50 C ATOM 472 O ALA A 31 8.044 8.459 5.433 1.00 34.51 O ATOM 473 CB ALA A 31 7.568 7.234 2.484 1.00 73.44 C ATOM 0 H ALA A 31 5.131 7.041 2.558 1.00 52.52 H new ATOM 0 HA ALA A 31 7.151 6.326 4.362 1.00 11.50 H new ATOM 0 HB1 ALA A 31 8.638 7.305 2.682 1.00 73.44 H new ATOM 0 HB2 ALA A 31 7.362 6.323 1.921 1.00 73.44 H new ATOM 0 HB3 ALA A 31 7.249 8.099 1.903 1.00 73.44 H new ATOM 479 N SER A 32 6.208 9.421 4.528 1.00 32.14 N ATOM 480 CA SER A 32 6.345 10.654 5.285 1.00 71.24 C ATOM 481 C SER A 32 6.477 10.340 6.776 1.00 71.44 C ATOM 482 O SER A 32 7.153 11.061 7.509 1.00 42.05 O ATOM 483 CB SER A 32 5.155 11.584 5.043 1.00 42.34 C ATOM 484 OG SER A 32 5.481 12.947 5.297 1.00 0.12 O ATOM 0 H SER A 32 5.407 9.394 3.897 1.00 32.14 H new ATOM 0 HA SER A 32 7.246 11.165 4.946 1.00 71.24 H new ATOM 0 HB2 SER A 32 4.817 11.478 4.012 1.00 42.34 H new ATOM 0 HB3 SER A 32 4.325 11.285 5.683 1.00 42.34 H new ATOM 0 HG SER A 32 4.695 13.508 5.129 1.00 0.12 H new ATOM 490 N LEU A 33 5.820 9.262 7.183 1.00 12.02 N ATOM 491 CA LEU A 33 5.857 8.844 8.573 1.00 54.03 C ATOM 492 C LEU A 33 7.312 8.732 9.031 1.00 4.11 C ATOM 493 O LEU A 33 7.634 9.051 10.174 1.00 63.44 O ATOM 494 CB LEU A 33 5.049 7.558 8.768 1.00 3.33 C ATOM 495 CG LEU A 33 5.633 6.298 8.125 1.00 60.12 C ATOM 496 CD1 LEU A 33 6.555 5.562 9.099 1.00 34.43 C ATOM 497 CD2 LEU A 33 4.522 5.391 7.592 1.00 3.03 C ATOM 0 H LEU A 33 5.260 8.667 6.573 1.00 12.02 H new ATOM 0 HA LEU A 33 5.381 9.592 9.207 1.00 54.03 H new ATOM 0 HB2 LEU A 33 4.939 7.379 9.838 1.00 3.33 H new ATOM 0 HB3 LEU A 33 4.048 7.717 8.367 1.00 3.33 H new ATOM 0 HG LEU A 33 6.241 6.600 7.272 1.00 60.12 H new ATOM 0 HD11 LEU A 33 6.956 4.671 8.617 1.00 34.43 H new ATOM 0 HD12 LEU A 33 7.375 6.218 9.390 1.00 34.43 H new ATOM 0 HD13 LEU A 33 5.991 5.272 9.985 1.00 34.43 H new ATOM 0 HD21 LEU A 33 4.963 4.503 7.140 1.00 3.03 H new ATOM 0 HD22 LEU A 33 3.869 5.094 8.413 1.00 3.03 H new ATOM 0 HD23 LEU A 33 3.941 5.929 6.843 1.00 3.03 H new ATOM 509 N TRP A 34 8.153 8.276 8.114 1.00 52.12 N ATOM 510 CA TRP A 34 9.567 8.117 8.409 1.00 44.31 C ATOM 511 C TRP A 34 10.185 9.512 8.527 1.00 32.02 C ATOM 512 O TRP A 34 10.944 9.782 9.456 1.00 75.52 O ATOM 513 CB TRP A 34 10.253 7.247 7.353 1.00 51.14 C ATOM 514 CG TRP A 34 9.811 5.783 7.371 1.00 3.52 C ATOM 515 CD1 TRP A 34 8.699 5.250 6.844 1.00 23.34 C ATOM 516 CD2 TRP A 34 10.520 4.678 7.970 1.00 4.11 C ATOM 517 NE1 TRP A 34 8.641 3.888 7.059 1.00 24.12 N ATOM 518 CE2 TRP A 34 9.784 3.529 7.764 1.00 34.42 C ATOM 519 CE3 TRP A 34 11.744 4.649 8.661 1.00 14.44 C ATOM 520 CZ2 TRP A 34 10.188 2.268 8.220 1.00 31.33 C ATOM 521 CZ3 TRP A 34 12.134 3.383 9.110 1.00 51.34 C ATOM 522 CH2 TRP A 34 11.404 2.216 8.912 1.00 43.30 C ATOM 0 H TRP A 34 7.882 8.012 7.167 1.00 52.12 H new ATOM 0 HA TRP A 34 9.707 7.593 9.354 1.00 44.31 H new ATOM 0 HB2 TRP A 34 10.052 7.665 6.366 1.00 51.14 H new ATOM 0 HB3 TRP A 34 11.331 7.292 7.504 1.00 51.14 H new ATOM 0 HD1 TRP A 34 7.944 5.815 6.318 1.00 23.34 H new ATOM 0 HE1 TRP A 34 7.896 3.260 6.756 1.00 24.12 H new ATOM 0 HE3 TRP A 34 12.337 5.535 8.832 1.00 14.44 H new ATOM 0 HZ2 TRP A 34 9.593 1.383 8.047 1.00 31.33 H new ATOM 0 HZ3 TRP A 34 13.067 3.306 9.648 1.00 51.34 H new ATOM 0 HH2 TRP A 34 11.773 1.274 9.290 1.00 43.30 H new ATOM 533 N ASN A 35 9.837 10.361 7.571 1.00 5.24 N ATOM 534 CA ASN A 35 10.348 11.722 7.556 1.00 72.53 C ATOM 535 C ASN A 35 9.175 12.702 7.486 1.00 70.40 C ATOM 536 O ASN A 35 8.643 13.114 8.516 1.00 2.31 O ATOM 537 CB ASN A 35 11.239 11.962 6.337 1.00 11.31 C ATOM 538 CG ASN A 35 10.849 11.038 5.181 1.00 55.45 C ATOM 539 OD1 ASN A 35 11.300 9.793 5.307 1.00 42.25 O flip ATOM 540 ND2 ASN A 35 10.181 11.430 4.238 1.00 33.14 N flip ATOM 0 H ASN A 35 9.208 10.133 6.801 1.00 5.24 H new ATOM 0 HA ASN A 35 10.932 11.873 8.464 1.00 72.53 H new ATOM 0 HB2 ASN A 35 11.155 13.002 6.020 1.00 11.31 H new ATOM 0 HB3 ASN A 35 12.282 11.794 6.606 1.00 11.31 H new ATOM 0 HD21 ASN A 35 9.867 12.400 4.204 1.00 33.14 H new ATOM 0 HD22 ASN A 35 9.937 10.788 3.484 1.00 33.14 H new TER 547 ASN A 35